N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H16ClF6N5O5S2 — CID 86607118

About N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 86607118) has the molecular formula C22H16ClF6N5O5S2 and a molecular weight of 643.98 g/mol. Its IUPAC name is N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 86607118
• Molecular Formula: C22H16ClF6N5O5S2
• Molecular Weight: 643.98 g/mol
• Exact Mass: 643.02
• IUPAC Name: N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cc(S(=O)(=O)NC(CO)CO)sc1Cl)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
• InChI: InChI=1S/C22H16ClF6N5O5S2/c23-18-15(6-17(40-18)41(38,39)33-12(8-35)9-36)32-20(37)13-7-30-34-16(22(27,28)29)5-14(31-19(13)34)10-1-3-11(4-2-10)21(24,25)26/h1-7,12,33,35-36H,8-9H2,(H,32,37)
• InChIKey: ARPUSBQRAIZQHI-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 145.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.98
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 86607118) is N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc(S(=O)(=O)NC(CO)CO)sc1Cl)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.

What is the InChIKey of N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ARPUSBQRAIZQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF6N5O5S2/c23-18-15(6-17(40-18)41(38,39)33-12(8-35)9-36)32-20(37)13-7-30-34-16(22(27,28)29)5-14(31-19(13)34)10-1-3-11(4-2-10)21(24,25)26/h1-7,12,33,35-36H,8-9H2,(H,32,37).

What are the key properties of N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 643.98 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(1,3-dihydroxypropan-2-ylsulfamoyl)thiophen-3-yl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 86607118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).